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PUBCHEM-ZINC03737573

 MMsINC code: MMs03064725
Type: Neutral
Formula: C29H32N2O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc(cc(c1)C)C(C)(C)C
InChI:   InChI=1/C29H32N2O/c1-19-14-21(16-22(15-19)29(2,3)4)27-28-24(12-13-30-27)25-17-23(10-11-26(25)31-28)32-18-20-8-6-5-7-9-20/h5-11,14-17,27,30-31H,12-13,18H2,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -7.83175  SlogP: 6.94979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818803  Sterimol/B1: 2.00492  Sterimol/B2: 5.5132  Sterimol/B3: 5.77532
  Sterimol/B4: 7.35679  Sterimol/L: 21.2825 
 
 Surface and Volume Properties
  Accessible surface: 769.802  Positive charged surface: 504.957  Negative charged surface: 259.873  Volume: 446.375
  Hydrophobic surface: 677.325  Hydrophilic surface: 92.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03064726
PUBCHEM-ZINC03737573